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ENAMINE-ZINC03539001

 MMsINC code: MMs01497707
Type: Tautomer
Formula: C24H27N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1cccc(C)c1C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H27N3O3S/c1-18-6-5-9-23(19(18)2)25-24(28)17-26-12-14-27(15-13-26)31(29,30)22-11-10-20-7-3-4-8-21(20)16-22/h3-11,16H,12-15,17H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.564 g/mol  logS: -5.85387  SlogP: 3.40164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949851  Sterimol/B1: 4.52032  Sterimol/B2: 4.53606  Sterimol/B3: 4.63027
  Sterimol/B4: 6.5409  Sterimol/L: 19.3711 
 
 Surface and Volume Properties
  Accessible surface: 708.741  Positive charged surface: 431.226  Negative charged surface: 267.421  Volume: 412.625
  Hydrophobic surface: 619.714  Hydrophilic surface: 89.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01497706
ENAMINE-ZINC03539001